alpha-Ketoisocaproic acid
Identification
- Name
- alpha-Ketoisocaproic acid
- Accession Number
- DB03229
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for alpha-Ketoisocaproic acid (DB03229)
- Weight
- Average: 130.1418
Monoisotopic: 130.062994186 - Chemical Formula
- C6H10O3
- Synonyms
- 2-oxo-4-methylpentanoic acid
- 2-Oxoisocaproate
- 2-oxoleucine
- 4-Methyl-2-oxopentanoate
- 4-methyl-2-oxopentanoic acid
- 4-methyl-2-oxovaleric acid
- alpha-Ketoisocaproate
- Ketoleucine
- α-ketoisocaproic acid
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UDeacetoxycephalosporin C synthase Not Available Streptomyces clavuligerus (strain ATCC 27064 / DSM 738 / JCM 4710 / NBRC 13307 / NCIMB 12785 / NRRL 3585 / VKM Ac-602) UD-2-hydroxyisocaproate dehydrogenase Not Available Lactobacillus paracasei - Absorption
- Not Available
- Volume of distribution
- Not Available
- Protein binding
- Not Available
- Metabolism
- Not Available
- Route of elimination
- Not Available
- Half-life
- Not Available
- Clearance
- Not Available
- Adverse Effects
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- Toxicity
- Not Available
- Affected organisms
- Not Available
- Pathways
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Products
Comprehensive & structured drug product infoFrom application numbers to product codes, connect different identifiers through our commercial datasets.Easily connect various identifiers back to our datasets- Product Ingredients
Ingredient UNII CAS InChI Key Calcium 4-methyl-2-oxovalerate 5L325UH89S 51828-95-6 WQZNGJIBHXYVNW-UHFFFAOYSA-L
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Keto acids and derivatives
- Sub Class
- Short-chain keto acids and derivatives
- Direct Parent
- Short-chain keto acids and derivatives
- Alternative Parents
- Methyl-branched fatty acids / Alpha-keto acids and derivatives / Alpha-hydroxy ketones / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Alpha-hydroxy ketone / Alpha-keto acid / Branched fatty acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Fatty acyl / Hydrocarbon derivative / Ketone
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- 2-oxo monocarboxylic acid (CHEBI:48430)
Chemical Identifiers
- UNII
- 4GUJ8AH400
- CAS number
- 816-66-0
- InChI Key
- BKAJNAXTPSGJCU-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
- IUPAC Name
- 4-methyl-2-oxopentanoic acid
- SMILES
- CC(C)CC(=O)C(O)=O
References
- General References
- Martin PM, Gopal E, Ananth S, Zhuang L, Itagaki S, Prasad BM, Smith SB, Prasad PD, Ganapathy V: Identity of SMCT1 (SLC5A8) as a neuron-specific Na+-coupled transporter for active uptake of L-lactate and ketone bodies in the brain. J Neurochem. 2006 Jul;98(1):279-88. [PubMed:16805814]
- External Links
- Human Metabolome Database
- HMDB0000695
- KEGG Compound
- C00233
- PubChem Compound
- 70
- PubChem Substance
- 46506016
- ChemSpider
- 69
- BindingDB
- 50390988
- ChEBI
- 48430
- ChEMBL
- CHEMBL445647
- ZINC
- ZINC000001532578
- PDBe Ligand
- COI
- Wikipedia
- Alpha-Ketoisocaproic_acid
- PDB Entries
- 1dxy / 1hjf / 1qs0 / 1umd / 2hdk / 2xjh / 2xji / 3hps / 3uzb / 3wgy … show 2 more
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
Form Route Strength Tablet, coated Oral - Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 6.76 mg/mL ALOGPS logP 0.82 ALOGPS logP 1.5 ChemAxon logS -1.3 ALOGPS pKa (Strongest Acidic) 3.53 ChemAxon pKa (Strongest Basic) -9.7 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 54.37 Å2 ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 31.77 m3·mol-1 ChemAxon Polarizability 13 Å3 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.981 Blood Brain Barrier + 0.9523 Caco-2 permeable - 0.5504 P-glycoprotein substrate Non-substrate 0.7659 P-glycoprotein inhibitor I Non-inhibitor 0.8665 P-glycoprotein inhibitor II Non-inhibitor 0.923 Renal organic cation transporter Non-inhibitor 0.9552 CYP450 2C9 substrate Non-substrate 0.8451 CYP450 2D6 substrate Non-substrate 0.9087 CYP450 3A4 substrate Non-substrate 0.6812 CYP450 1A2 substrate Non-inhibitor 0.9506 CYP450 2C9 inhibitor Non-inhibitor 0.9094 CYP450 2D6 inhibitor Non-inhibitor 0.9578 CYP450 2C19 inhibitor Non-inhibitor 0.9616 CYP450 3A4 inhibitor Non-inhibitor 0.9712 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9892 Ames test Non AMES toxic 0.9491 Carcinogenicity Non-carcinogens 0.5126 Biodegradation Ready biodegradable 0.9073 Rat acute toxicity 1.5348 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9909 hERG inhibition (predictor II) Non-inhibitor 0.9673
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Targets
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- Kind
- Protein
- Organism
- Streptomyces clavuligerus (strain ATCC 27064 / DSM 738 / JCM 4710 / NBRC 13307 / NCIMB 12785 / NRRL 3585 / VKM Ac-602)
- Pharmacological action
- Unknown
- General Function
- L-ascorbic acid binding
- Specific Function
- Catalyzes the step from penicillin N to deacetoxy-cephalosporin C.
- Gene Name
- cefE
- Uniprot ID
- P18548
- Uniprot Name
- Deacetoxycephalosporin C synthase
- Molecular Weight
- 34555.38 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
- Kind
- Protein
- Organism
- Lactobacillus paracasei
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity, acting on the ch-oh group of donors, nad or nadp as acceptor
- Specific Function
- Catalyzes the NAD dependent reversible, stereospecific interconversion between 2-ketocarboxylic acids and D-2-hydroxy-carboxylic acids.
- Gene Name
- Not Available
- Uniprot ID
- P17584
- Uniprot Name
- D-2-hydroxyisocaproate dehydrogenase
- Molecular Weight
- 36892.78 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
Drug created on June 13, 2005 13:24 / Updated on September 16, 2020 21:12